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pro vyhledávání: '"Daría, Alberto Martín Santa"'
To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation energies and oscillator strenghts. Twelve singlet and tw
Externí odkaz:
http://arxiv.org/abs/2401.07597
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019, 21, 13504-1
Externí odkaz:
http://arxiv.org/abs/2312.14099
Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as their lifetime
Externí odkaz:
http://arxiv.org/abs/2309.14911
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential energy surfac
Externí odkaz:
http://arxiv.org/abs/2302.01414
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over surfaces are imp
Externí odkaz:
http://arxiv.org/abs/2209.08113
Autor:
Rasheeda, Dilshana Shanavas, Daría, Alberto Martín Santa, Schröder, Benjamin, Mátyus, Edit, Behler, Jörg
In recent years, machine learning potentials (MLP) for atomistic simulations have attracted a lot of attention in chemistry and materials science. Many new approaches have been developed with the primary aim to transfer the accuracy of electronic str
Externí odkaz:
http://arxiv.org/abs/2209.03292
Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described by using
Externí odkaz:
http://arxiv.org/abs/2201.13214
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an analytic di
Externí odkaz:
http://arxiv.org/abs/2104.09347
Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the formic acid dimer. The coupling of the inter- and intra-molecular modes i
Externí odkaz:
http://arxiv.org/abs/2012.03010
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